7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
C76H71F2N13O — CID 137389385
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
SMILESCOc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC45CCC(CC4c4ccnc6cc(-c7nc(C)ccc7-c7cnn(CC89CCC(CC8c8ccnc%10cc(-c%11nc(C)ccc%11-c%11cnn(CC%12C[C@@H](F)[C@@H](F)C%12)c%11)ccc8%10)C9)c7)ccc46)C5)c3)cc2nn1
InChIInChI=1S/C76H71F2N13O/c1-44-6-13-58(72(84-44)51-9-8-50-32-71(92-4)88-87-68(50)29-51)55-36-82-90(40-55)42-75-21-17-47(33-75)26-65(75)61-20-24-80-70-31-53(11-16-63(61)70)74-59(14-7-46(3)86-74)56-37-83-91(41-56)43-76-22-18-48(34-76)25-64(76)60-19-23-79-69-30-52(10-15-62(60)69)73-57(12-5-45(2)85-73)54-35-81-89(39-54)38-49-27-66(77)67(78)28-49/h5-16,19-20,23-24,29-32,35-37,39-41,47-49,64-67H,17-18,21-22,25-28,33-34,38,42-43H2,1-4H3/t47?,48?,49?,64?,65?,66-,67+,75?,76?
InChIKeyZZIWNLJHJXLNNX-WLFHIIHZSA-N
MW1220.49 g/mol
LogP16.47
Rot. Bonds15
About 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline
7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (PubChem CID 137389385) has the molecular formula C76H71F2N13O and a molecular weight of 1220.49 g/mol. Its IUPAC name is 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.
Molecular Properties
| Compound Name | 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline |
|---|---|
| PubChem CID | 137389385 |
| Molecular Formula | C76H71F2N13O |
| Molecular Weight | 1220.49 g/mol |
| Exact Mass | 1219.59 |
| IUPAC Name | 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline |
| SMILES | COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC45CCC(CC4c4ccnc6cc(-c7nc(C)ccc7-c7cnn(CC89CCC(CC8c8ccnc%10cc(-c%11nc(C)ccc%11-c%11cnn(CC%12C[C@@H](F)[C@@H](F)C%12)c%11)ccc8%10)C9)c7)ccc46)C5)c3)cc2nn1 |
| InChI | InChI=1S/C76H71F2N13O/c1-44-6-13-58(72(84-44)51-9-8-50-32-71(92-4)88-87-68(50)29-51)55-36-82-90(40-55)42-75-21-17-47(33-75)26-65(75)61-20-24-80-70-31-53(11-16-63(61)70)74-59(14-7-46(3)86-74)56-37-83-91(41-56)43-76-22-18-48(34-76)25-64(76)60-19-23-79-69-30-52(10-15-62(60)69)73-57(12-5-45(2)85-73)54-35-81-89(39-54)38-49-27-66(77)67(78)28-49/h5-16,19-20,23-24,29-32,35-37,39-41,47-49,64-67H,17-18,21-22,25-28,33-34,38,42-43H2,1-4H3/t47?,48?,49?,64?,65?,66-,67+,75?,76? |
| InChIKey | ZZIWNLJHJXLNNX-WLFHIIHZSA-N |
| XLogP | 16.47 |
| TPSA | 152.92 Ų |
| H-Bond Donors | |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 15 |
| Heavy Atoms | 92 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1220.49 |
| LogP ≤ 5 | 16.47 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 14 |
Frequently Asked Questions
What is the IUPAC name of 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The IUPAC name of 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline (CID 137389385) is 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline.
What is the SMILES notation for 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The canonical SMILES for 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is COc1cc2ccc(-c3nc(C)ccc3-c3cnn(CC45CCC(CC4c4ccnc6cc(-c7nc(C)ccc7-c7cnn(CC89CCC(CC8c8ccnc%10cc(-c%11nc(C)ccc%11-c%11cnn(CC%12C[C@@H](F)[C@@H](F)C%12)c%11)ccc8%10)C9)c7)ccc46)C5)c3)cc2nn1.
What is the InChIKey of 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
The InChIKey is ZZIWNLJHJXLNNX-WLFHIIHZSA-N. The full InChI is InChI=1S/C76H71F2N13O/c1-44-6-13-58(72(84-44)51-9-8-50-32-71(92-4)88-87-68(50)29-51)55-36-82-90(40-55)42-75-21-17-47(33-75)26-65(75)61-20-24-80-70-31-53(11-16-63(61)70)74-59(14-7-46(3)86-74)56-37-83-91(41-56)43-76-22-18-48(34-76)25-64(76)60-19-23-79-69-30-52(10-15-62(60)69)73-57(12-5-45(2)85-73)54-35-81-89(39-54)38-49-27-66(77)67(78)28-49/h5-16,19-20,23-24,29-32,35-37,39-41,47-49,64-67H,17-18,21-22,25-28,33-34,38,42-43H2,1-4H3/t47?,48?,49?,64?,65?,66-,67+,75?,76?.
What are the key properties of 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline?
7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline has a molecular weight of 1220.49 g/mol, XLogP of 16.47, 15 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-[1-[[2-[7-[3-[1-[[2-[7-[3-[1-[[(3R,4S)-3,4-difluorocyclopentyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]quinolin-4-yl]-1-bicyclo[2.2.1]heptanyl]methyl]pyrazol-4-yl]-6-methyl-2-pyridinyl]-3-methoxycinnoline is sourced from PubChem (CID 137389385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.
Sources
- PubChem CID 137389385 — identifiers, structure, computed properties (public domain)
How this page is built: methodology · editorial policy & corrections.
For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.